ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C27H35N7O4 — CID 19341058

About ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19341058) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19341058
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)c(C)n2)CC1
• InChI: InChI=1S/C27H35N7O4/c1-6-38-27(37)32-13-11-31(12-14-32)26(36)21(5)34-17-24(20(4)30-34)28-25(35)23-9-7-22(8-10-23)16-33-19(3)15-18(2)29-33/h7-10,15,17,21H,6,11-14,16H2,1-5H3,(H,28,35)
• InChIKey: JLRICROEZOCGBE-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19341058) is ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is JLRICROEZOCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-6-38-27(37)32-13-11-31(12-14-32)26(36)21(5)34-17-24(20(4)30-34)28-25(35)23-9-7-22(8-10-23)16-33-19(3)15-18(2)29-33/h7-10,15,17,21H,6,11-14,16H2,1-5H3,(H,28,35).

What are the key properties of ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19341058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).